(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C13H14F7N — CID 171216131

IUPAC(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H14F7N/c1-6(2)3-10(21)11-8(13(18,19)20)4-7(5-9(11)14)12(15,16)17/h4-6,10H,3,21H2,1-2H3/t10-/m1/s1
InChIKeyFTDPDGAJQZDVQT-SNVBAGLBSA-N
MW317.25 g/mol
LogP4.91
Rot. Bonds3

About (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171216131) has the molecular formula C13H14F7N and a molecular weight of 317.25 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171216131
Molecular FormulaC13H14F7N
Molecular Weight317.25 g/mol
Exact Mass317.10
IUPAC Name(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H14F7N/c1-6(2)3-10(21)11-8(13(18,19)20)4-7(5-9(11)14)12(15,16)17/h4-6,10H,3,21H2,1-2H3/t10-/m1/s1
InChIKeyFTDPDGAJQZDVQT-SNVBAGLBSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 28501623

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171216131) is (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is FTDPDGAJQZDVQT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F7N/c1-6(2)3-10(21)11-8(13(18,19)20)4-7(5-9(11)14)12(15,16)17/h4-6,10H,3,21H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 317.25 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171216131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).